halosulfuron_CONF20_octanol

Title:	halosulfuron_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426674
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF20_octanol
Cl	4.550998	2.232757	-1.144128
S	1.250382	-1.666195	0.996791
O	1.181988	-1.085042	2.318962
O	1.557423	-3.066782	0.833762
O	0.633090	1.485156	0.874301
O	2.482156	2.703974	1.185592
O	0.379416	-1.892171	-1.806894
O	-5.764592	0.989473	-1.532845
O	-3.590227	0.325416	2.515310
N	3.365231	-1.281561	-0.734595
N	-0.205459	-1.316497	0.307564
N	4.178051	-0.357330	-1.218096
N	-1.659979	-0.979971	-1.462014
N	-3.709478	0.001841	-1.497718
N	-2.600624	-0.312828	0.558133
C	2.420173	-0.738993	0.053959
C	2.642570	0.629284	0.094748
C	3.764442	0.785555	-0.725848
C	3.619922	-2.666195	-1.100661
C	1.928899	1.712546	0.787083
C	-0.439067	-1.438048	-1.036675
C	-2.697165	-0.404232	-0.758107
C	-4.724917	0.554159	-0.848688
C	-3.632938	0.228770	1.199598
C	-0.159129	2.475663	1.532750
C	-4.752657	0.696811	0.534689
C	-5.756475	0.862904	-2.953114
C	-2.495722	-0.252703	3.221673
H	-0.936769	-0.870271	0.882699
H	2.729013	-3.123757	-1.516966
H	4.398943	-2.646077	-1.854975
H	3.968323	-3.234892	-0.243435
H	-1.803260	-1.042363	-2.461995
H	0.090807	2.543656	2.591423
H	-0.041368	3.453916	1.067987
H	-1.191259	2.157819	1.419377
H	-5.590100	1.138776	1.054437
H	-6.697882	1.288958	-3.289676
H	-5.702105	-0.180118	-3.264895
H	-4.931205	1.415774	-3.401903
H	-2.718783	-0.111560	4.275792
H	-1.551715	0.247420	2.999700
H	-2.402522	-1.320414	3.019955

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.699418
S2	C16	1.765516
S2	N11	1.648270
S2	O3	1.445874
S2	O4	1.443086
O5	C25	1.429080
O5	C20	1.318497
O6	C20	1.203259
O7	C21	1.212180
O8	C27	1.425921
O8	C23	1.318519
O9	C28	1.425171
O9	C24	1.319948
N10	C19	1.454676
N10	C16	1.345114
N10	N12	1.322366
N11	C21	1.369790
N11	H29	1.031849
N12	C18	1.311322
N13	C22	1.379389
N13	C21	1.371632
N13	H33	1.012119
N14	C23	1.325674
N14	C22	1.317838
N15	C24	1.330593
N15	C22	1.322937
C16	C17	1.386833
C17	C20	1.470412
C17	C18	1.398712
C19	H32	1.086110
C19	H30	1.084616
C19	H31	1.084559
C23	C26	1.390989
C24	C26	1.383812
C25	H34	1.089899
C25	H35	1.089427
C25	H36	1.085896
C26	H37	1.080177
C27	H40	1.090022
C27	H39	1.089981
C27	H38	1.086758
C28	H42	1.091121
C28	H43	1.090588
C28	H41	1.086667

Solvation input


CPCM Dielectric	-0.03693112Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.08388890	Eh
Nuclear Repulsion	3269.95458143	Eh
Electronic Energy	-5488.03847034	Eh
One Electron Energy	-9549.56165591	Eh
Two Electron Energy	4061.52318558	Eh
Potential Energy	-4429.33017487	Eh
Kinetic Energy	2211.24628597	Eh
Virial Ratio	2.00309219
Dispersion correction	-0.026525841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.08987	23.39245	-3.69742
y	-2.85319	2.91198	0.05880
z	2.56422	-3.18426	-0.62004
μ [Debye]			9.53050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0838889	Eh
Final Single Point Energy	-2218.11041475
CPCM Dielectric	-0.03693112	Eh
Nuclear Repulsion	3269.95458143	Eh
Dispersion correction	-0.026525841	Eh

Report data

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